(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

C22H21NO3 — CID 101495102

IUPAC(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1ccc(C)cc1
InChIInChI=1S/C22H21NO3/c1-13(2)19-20(15(4)16-7-5-14(3)6-8-16)22(26)23(21(19)25)17-9-11-18(24)12-10-17/h5-12,24H,1-4H3/b20-15+
InChIKeyKXHJOVYKUQEKON-HMMYKYKNSA-N
MW347.41 g/mol
LogP4.38
Rot. Bonds2

About (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 101495102) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID101495102
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1ccc(C)cc1
InChIInChI=1S/C22H21NO3/c1-13(2)19-20(15(4)16-7-5-14(3)6-8-16)22(26)23(21(19)25)17-9-11-18(24)12-10-17/h5-12,24H,1-4H3/b20-15+
InChIKeyKXHJOVYKUQEKON-HMMYKYKNSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 18959648
(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 101495100
3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 57040201
2-(4-hydroxyphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430852
(5Z)-3-(4-hydroxyphenyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840254
(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 13007002
4-methylphenol
CID 70549076
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
6,13-bis(4-hydroxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1102901
6-hydroxy-3-methylidene-2-(4-methylphenyl)isoindol-1-one
CID 102006043
4-methylphenol;hydrate
CID 71777661
bis(4-methylphenol);tetrahydrochloride
CID 175346853

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 101495102) is (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1ccc(C)cc1.
What is the InChIKey of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is KXHJOVYKUQEKON-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H21NO3/c1-13(2)19-20(15(4)16-7-5-14(3)6-8-16)22(26)23(21(19)25)17-9-11-18(24)12-10-17/h5-12,24H,1-4H3/b20-15+.
What are the key properties of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 347.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 101495102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).